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Papers
| 19. |
F. Menke, S. Amiri, K. Rezwan, L. Colombi Ciacchi, M. Maas
Temperature-dependent behavior of C14-C18 alkyl surfactants with ionizable and neutral head groups at the water-decane interface
Submitted
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| 18. |
M. von Einem, F. Balzaretti, M. Romero, W. Dononelli, L. Colombi Ciacchi, G. Franzese, S. Köppen-Hannemann
Adsorption of wastewater pollutants on amorphous TiO2: an atomistic simulation study
Submitted
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| 17. |
K. Warda, E. Macke, I. Timrov, L. Colombi Ciacchi, P.M. Kowalski
Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
Journal of Chemical Theory and Computation, accepted (2025) ;
arXiv
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| 16. |
Y.R. Corrales Ureña, I. Lieberwirth, P.L.M. Noeske, F. Arroyo Vargas, D. Batista Menezes, R. Pereira-Reyes, J.R. Vega-Baudrit
Key features enabling water repellency in velvet worm skin: Overhanging scales and carbonate-wax synergy
JCIS Open 21, 100165 (2026)
Full text
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| 15. |
I.L. Grothaus, P. Spellerberg, C. Rovira, L. Colombi Ciacchi
Shaping the glycan landscape: Hidden relationships between linkage and ring distortions induced by carbohydrate-active enzymes
Journal of the American Chemical Society 147, 38376-38389 (2025)
Full text ;
bioRxiv
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| 14. |
S. Stamboroski, A. Malisetty, K. Boateng, J. Lierath, J. Aniol, P. Schiffels, P.-L. Noeske, L. Colombi Ciacchi, S. Köppen-Hannemann, D. Brüggemann
Hofmeister-driven ion pairing in monovalent salts directs fibrinogen nanofiber assembly during drying
Biomacromolecules 26, 6755-6772 (2025)
Full text
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| 13. |
P. Götz, D. Melamed, H. Bohling, C. Brovkina, I. Hussain, N. Reims, L. Junge, D. Hoffmann, K. Wiskandt, R. Schilling, M. Hering-Bertram, L. Colombi Ciacchi
Embedding of X-ray computed tomography data of cultural heritage objects in interactive web applications - old technical instruments brought back to novel virtual life
Journal of Cultural Heritage 76, 100-110 (2025)
Full text ;
SSRN
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| 12. |
M. Bercx, S. Poncé, Y. Zhang, G. Trezza, A. G. Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, N. Marzari
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds,
PRX Energy 4, 033012 (2025)
Full text
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| 11. |
R.S. Nielsen, Á.L. Álvarez, Y. Tomm, G. Gurieva, A.O. Guerrero, J. Breternitz, L. Bastonero, N. Marzari, C.A. Pignedoli, S. Schorr, M. Dimitrievskai
BaZrS3 lights up: The interplay of electrons, photons, and phonons in strongly luminescent single crystals
Advanced Optical Materials 13, e00915 (2025)
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| 10. |
C. Malica, N. Marzari
Teaching oxidation states to neural networks
npj Computational Materials 11, 212 (2025)
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| 9. |
F. Balzaretti, M. von Einem, L. Gerhards, E. Macke, T. Neudecker, L. Colombi Ciacchi, W. Dononelli, S. Köppen
A multi-scale modelling approach to understand the degradation of glyphosate under dark and light conditions
Journal of Physical Chemistry C 129, 13910-13922 (2025)
Full text
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| 8. |
N. Girotto Erhardt, J. Berges, S. Poncé, and D. Novko
Understanding the origin of superconducting dome in electron-doped MoS2 monolayer
npj 2d materials and applications 9, 44 (2025)
Full text ;
arXiv
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| 7. |
L. Bastonero, C. Malica, E. Macke, M. Bercx, S. Huber, I. Timrov, N. Marzari
First-principles Hubbard parameters with automated and reproducible workflows
npj Computational Materials 11, 183 (2025)
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| 6. |
V. de Mestral, L. Bastonero, M. Kotiuga, M. Mladenović, N. Marzari, M. Luisier
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Physical Review B 111, 184306 (2025)
Full text
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| 5. |
K. Savvidi, L. Ahrens-Iwers, L. Colombi Ciacchi, D. Zahn, M. Mueser, R. Meißner
Efficient treatment of long-range electrostatics in charge equilibration approaches
Journal of Chemical Physics 162, 174108 (2025)
Full text
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| 4. |
C. Malica, K.S. Novoselov, A.S. Barnard, S.V. Kalinin, S.R. Spurgeon, K. Reuter, M. Alducin,
V.L. Deringer, G. Csá nyi, N. Marzari, S. Huang, G. Cuniberti, Q. Deng, P. Ordejón,
I. Cole, K. Choudhary, K. Hippalgaonkar, R. Zhu, O A. von Lilienfeld, M. Hibat-Allah,
J. Carrasquilla, G. Cisotto, A. Zancanaro, W. Wenzel, A.C. Ferrari, A. Ustyuzhanin, S. Roche
Artificial intelligence for advanced functional materials: exploring current and future directions
Journal of Physics: Materials 8, 021001 (2025)
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| 3. |
P. Giefer, U. Fritsching, L. Colombi Ciacchi, S. Köppen-Hannemann
Immobilization and interfacial activation of lipase at liquid and solid interfaces
Soft Matter 21, 5398-5412 (2025)
(Front Cover)
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| 2. |
C.Y. Galerne, A. Cheviet, W.A. Kahl, C. Wiggers, W. Bach, F. Neumann, M. Buatier, T.W. Höfig, D. Lizarralde,
A. Teske, M. Peña-Salinas, J. Karstens, C. Böttner, C. Berndt, I.W. Aiello,
K.M. Marsaglia, S. Gontharet, H. Kuhnert, J. Stock, R. Negrete-Aranda, J. Zhang, A. Kopf
Sill stacking in subseafloor unconsolidated sediments and control on sustained hydrothermal systems:
evidence from IODP drilling in the Guaymas Basin, Gulf of California
Journal of Geophysical Research: Solid Earth 130, e2024JB030354 (2025)
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| 1. |
M. Serra, N. Antonatos, L. Lajaunie, J. Albero, H. Garcia, M. Weng, L. Bastonero, K.J. Sarkar,R.J.C. Gusmão, J. Luxa, R. Bartoszewicz, J. Ziembicki, N. Marzari, I. Plutnarova, R. Kudrawiec, Z. Sofer
A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4
Journal of Materials Chemistry C 13, 5356-5369 (2025)
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